Full name | guanosine-3',5'-diphosphate |
Short name | pGp |
MODOMICS code new | 2000033551G |
MODOMICS code | 33551G |
Nature of the modified residue | Natural |
RNAMods code | Ⱥ |
Residue unique ID | 259 |
Found in RNA | Yes |
Related nucleosides | 38 |
RCSB ligands |
Sum formula | C10H10N5O11P2 |
Type of moiety | nucleotide |
Degeneracy | not aplicable |
SMILES | [C@H]1([n]2cnc3c2nc(nc3=O)N)[C@H](O)[C@H](OP([O-])([O-])=O)[C@@H](COP([O-])([O-])=O)O1 |
logP | -2.5135 |
TPSA | 277.33 |
Number of atoms | 28 |
Number of Hydrogen Bond Acceptors 1 (HBA1) | 12 |
Number of Hydrogen Bond Acceptors 2 (HBA2) | 16 |
Number of Hydrogen Bond Donors (HBD) | 2 |
InChI | InChI=1S/C10H14N5O11P2/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(26-28(21,22)23)3(25-9)1-24-27(18,19)20/h2-3,5-6,9,16H,1H2,(H2,11,14,17)(H2,18,19,20)(H2,21,22,23)/p-4/t3-,5-,6-,9-/m1/s1 |
InChIKey | CCJHMJVYJPHPHC-UUOKFMHZSA-J |
Search the molecule in external databases | ChEMBL ChemAgora PubChem Compound Database Ligand Expo ChemSpider WIPO |
* Chemical properties calculated with Open Babel - O'Boyle et al. Open Babel: An open chemical toolbox. J Cheminform 3, 33 (2011) (link)
Dipole Magnitude [D]: | 53.149263 |
Energy [Eh]: | -2171.63130161559 |
HOMO [eV]: | -8.3115 |
LUMO [eV]: | 1.5725 |
Gap [eV]: | 9.884 |
Cube | .cube |
Charges | charge.txt |
2D | .png .mol .mol2 .sdf .pdb .smi |
3D | .mol .mol2 .sdf .pdb |
Monoisotopic mass | None |
Average mass | 438.161 |
[M+H]+ | not available |
Product ions | not available |
Normalized LC elution time * | not available |
LC elution order/characteristics | not available |
* normalized to guanosine (G), measured with a RP C-18 column with acetonitrile/ammonium acetate as mobile phase.
Last modification of this entry: Sept. 15, 2025